MMsINC Database Search


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MMsINC code: MMs01529934

Type: Ionized
Formula: C₁₉H₁₃N₄O₂-

SMILES:

O=C([O-])c1cc(nc2n(ncc12)Cc1ccncc1)-c1ccccc1

InChI:

InChI=1/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9321 kcal/mol

Physical Properties
Molecular Weight: 329.339 g/mol	logS: -4.67532	SlogP: 2.1715	Reactive groups: 0

Topological Properties
Globularity: 0.119692	Sterimol/B1: 2.57975	Sterimol/B2: 3.5573	Sterimol/B3: 3.84664
Sterimol/B4: 9.18073	Sterimol/L: 14.4451

Surface and Volume Properties
Accessible surface: 562.563	Positive charged surface: 329.148	Negative charged surface: 222.959	Volume: 307.25
Hydrophobic surface: 429.055	Hydrophilic surface: 133.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01529933
ENAMINE-ZINC03888894